1,9-dimethyl-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 783327
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c([nH]cc1)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C17H26N4O2/c1-13-14(5-8-18-13)16(23)21-11-10-20(3)17(12-21)6-4-15(22)19(2)9-7-17/h5,8,18H,4,6-7,9-12H2,1-3H3
• InChIKey: YPWBKJLQVWEIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.016623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3176165
• LogD (pH = 7.4): -0.5982153
• Log P: -0.0861594
• 摩尔折射率: 90.4992 cm^3
• 极化性: 34.183704 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.58
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1